methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate

C11H18F3NO3S — CID 91721323

IUPACmethyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC
InChIInChI=1S/C11H18F3NO3S/c1-4-6-15(10(17)11(12,13)14)8(5-7-19-3)9(16)18-2/h8H,4-7H2,1-3H3
InChIKeyUDERUIJNSMNVCB-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.08
Rot. Bonds7

About methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate

methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 91721323) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID91721323
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Namemethyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC
InChIInChI=1S/C11H18F3NO3S/c1-4-6-15(10(17)11(12,13)14)8(5-7-19-3)9(16)18-2/h8H,4-7H2,1-3H3
InChIKeyUDERUIJNSMNVCB-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate (CID 91721323) is methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate is CCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC.
What is the InChIKey of methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is UDERUIJNSMNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-4-6-15(10(17)11(12,13)14)8(5-7-19-3)9(16)18-2/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate?
methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 301.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[propyl-(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 91721323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).